4-ethyl-3-[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidin-4-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 769807
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)Cc2n3c(=NCC3)sc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C17H24N6O2S/c1-3-22-15(19-20(2)17(22)25)12-4-7-21(8-5-12)14(24)10-13-11-26-16-18-6-9-23(13)16/h11-12H,3-10H2,1-2H3
• InChIKey: DQRZEJCEQXVDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidin-4-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)piperidin-4-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5010304
• LogD (pH = 7.4): 0.11355048
• Log P: 0.13139312
• 摩尔折射率: 102.1269 cm^3
• 极化性: 38.17846 Å^3
• 极化表面积: 71.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.37
• LOG S: -2.08
• 极化表面积: 75.73 Å^2
• 可自由旋转的化学键: 4